1-{2-[(5-methylhex-5-en-2-yl)amino]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 617720
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(CCC(=C)C)C
• Canonical SMILES: CC(NCCn1[nH]c(=O)ccc1=O)CCC(=C)C
• InChI: InChI=1S/C13H21N3O2/c1-10(2)4-5-11(3)14-8-9-16-13(18)7-6-12(17)15-16/h6-7,11,14H,1,4-5,8-9H2,2-3H3,(H,15,17)
• InChIKey: AUCJNPQQNUASRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(5-methylhex-5-en-2-yl)amino]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{2-[(5-methylhex-5-en-2-yl)amino]ethyl}-2H-pyridazine-3,6-dione
• 别名: 1-{2-[(1,4-dimethylpent-4-en-1-yl)amino]ethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 11.196524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4201586
• LogD (pH = 7.4): -1.4281529
• Log P: 0.5769453
• 摩尔折射率: 71.492 cm^3
• 极化性: 27.408756 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.87
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 7